Molecule

ID:6335

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₂O₅
Molecular Mass
398.45224
Exact Mass
398.18417194
Charge
0
InChI
InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChIKey
UUOOAGBWJUGBMV-APWZRJJASA-N
Canonic Smiles
OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
Isomeric Smiles
O=C(OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)CCO
Calculated Properties
JChem
Acid pKa
12.700426
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.453097
LogD (pH = 7.4)
2.4530952
Log P
2.453097
Molar Refractivity
108.0464
Polarizability
42.14984
Polar Surface Area
104.73
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.55
LOG S
-4.44
Solubility (Water)
1.46e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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